4-Amino-6-chloro-2-(methylthio)pyrimidine - ≥98%(GC) , CAS No.1005-38-5

CAS: 1005-38-5 Cat. No.: A151269 Molecular Weight: 175.63 EC Number: 213-734-3

GRADE & PURITY ≥98%(GC)

Synonyms

AC-3158 | A800228 | P8SND49KYK | 4-Amino-6-chloro-2-methylmercaptopyrimidine | EN300-102734 | SCHEMBL191585 | 4-amino-6-chloro-2-methylsulfanylpyrimidine | NSC 19859 | Z1255485309 | MFCD00006088 | 4-Amino-6-chloro-2(methylthio)pyrimidine | 4-Amino-6-chlor

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-3158 | A800228 | P8SND49KYK | 4-Amino-6-chloro-2-methylmercaptopyrimidine | EN300-102734 | SCHEMBL191585 | 4-amino-6-chloro-2-methylsulfanylpyrimidine | NSC 19859 | Z1255485309 | MFCD00006088 | 4-Amino-6-chloro-2(methylthio)pyrimidine | 4-Amino-6-chlor

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754540
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754540
• Canonical Smiles: CSC1=NC(=CC(=N1)Cl)N
• IUPAC Name: 6-chloro-2-methylsulfanylpyrimidin-4-amine
• InChIKey: ISUXMAHVLFRZQU-UHFFFAOYSA-N
• INCHI: 1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)
• Isomeric SMILES: CSC1=NC(=CC(=N1)Cl)N
• WGK Germany: 3
• Molecular Weight: 175.63
• Reaxy-Rn: 4953
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4953&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Halopyrimidines Aminopyrimidines and derivatives Alkylarylthioethers Imidolactams Aryl chlorides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Aminopyrimidine - Halopyrimidine - Alkylarylthioether - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 133 °C
• Molecular Weight: 175.640 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.997 Da
• Monoisotopic Mass: 174.997 Da
• Topological Polar Surface Area: 77.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 113.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1